AG002P0W

2468-21-5 | Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2α,5β,6α,18β)-

AG002P0W

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CAS Number	2468-21-5
Catalog Number	AG002P0W(AGN-PC-0R0G9U)
Chemical Name	Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2α,5β,6α,18β)-
EC Number	219-586-6
IUPAC Name	methyl (1R,15R,18R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8,16-pentaene-1-carboxylate
InChI	InChI=1S/C21H24N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,10,13,19,22H,3,8-9,11-12H2,1-2H3/t13-,19+,21-/m0/s1
InChI Key	CMKFQVZJOWHHDV-NQZBTDCJSA-N
MDL Number	MFCD01753356
Molecular Formula	C21H24N2O2
Molecular Weight	336.4275
SMILES	CCC1=C[C@@]2([H])C[C@]([C@]1([H])[N@@](C2)CC3)(C(OC)=O)C4=C3C5=CC=CC=C5N4
UNII	WT0YJV846J
Synonyms	catharanthine, catharanthine monohydrochloride, (2alpha,5beta,6alpha,18beta)-isomer, catharanthine sulfate, (2alpha,5beta,6alpha,18beta)-isomer, Catharanthine, 2468-21-5, UNII-WT0YJV846J, WT0YJV846J, CHEMBL2163793, (+)-Catharanthine, EINECS 219-586-6, Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2-alpha,5-beta,6-alpha,18-beta)-, Methyl (2alpha,5beta,6alpha)-3,4-didehydroibogamine-18beta-carboxylate, Catharanthine Base, Methyl (2-alpha,5-beta,6-alpha,18-beta)-3,4-didehydroibogamine-18-carboxylate, CHEBI:3469, (+)-3, 4-Didehydrocoronaridine, Catharanthine, >=95% (HPLC), CMKFQVZJOWHHDV-NQZBTDCJSA-N, HMS2095F15, HMS3652A13, HMS3712F15, BDBM50396009, MFCD01753356, s3202, ZINC57297068, AKOS024463388, CCG-220187, ST24046287, SW198653-2, Q-9249, AB01566866_01, 468C215, Q-100319, methyl (2alpha,18beta)-3,4-didehydroibogamine-18-carboxylate, Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2alpha,5beta,6alpha,18beta)-, (1beta,4beta)-2,6-[Ethylene(1H-indole-3,2-diyl)]-7-ethyl-2-azabicyclo[2.2.2]octa-7-ene-6beta-carboxylic acid methyl ester, Catharanthin, (+)-3,4-Didehydrocoronaridine, C21H24N2O2, C21-H24-N2-O2, ACN-056682, CID5458190, R101, 1013B, (2-alpha,5-beta,6-alpha,18-beta)-3,4-Didehydroibogamine-18-carboxylic acid methyl ester, Ibogamine-18-carboxylic acid, 3,4-didehydro-, methyl ester, (2.alpha.,5.beta.,6.alpha.,18.beta.)-,

Complexity	603
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	336.184g/mol
Formal Charge	0
Heavy Atom Count	25
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	336.435g/mol
Monoisotopic Mass	336.184g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	45.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

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